Materials Data on AsS2XeN2F13 by Materials Project

Abstract

XeN2S2F7AsF6 crystallizes in the monoclinic P2_1/c space group. The structure is zero-dimensional and consists of four AsF6 clusters and four XeN2S2F7 clusters. In each AsF6 cluster, As is bonded in an octahedral geometry to six F atoms. There are a spread of As–F bond distances ranging from 1.77–1.79 Å. There are six inequivalent F sites. In the first F site, F is bonded in a single-bond geometry to one As atom. In the second F site, F is bonded in a single-bond geometry to one As atom. In the third F site, F is bonded in a single-bond geometry to one As atom. In the fourth F site, F is bonded in a single-bond geometry to one As atom. In the fifth F site, F is bonded in a single-bond geometry to one As atom. In the sixth F site, F is bonded in a single-bond geometry to one As atom. In each XeN2S2F7 cluster, Xe is bonded in a linear geometry to two N atoms. There are one shorter (2.18 Å) and one longer (2.56 Å) Xe–N bond lengths. There are two inequivalent N sites. In the first N site, N is bonded in a bent 120 degrees geometry to one Xe and one S atom. The N–S bond length is 1.56 Å. In the second N site, N is bonded in a distorted single-bond geometry to one Xe and one S atom. The N–S bond length is 1.42 Å. There are two inequivalent S sites. In the first S site, S is bonded in a trigonal bipyramidal geometry to one N and four F atoms. There are a spread of S–F bond distances ranging from 1.57–1.63 Å. In the second S site, S is bonded in a distorted trigonal pyramidal geometry to one N and three F atoms. All S–F bond lengths are 1.57 Å. There are seven inequivalent F sites. In the first F site, F is bonded in a single-bond geometry to one S atom. In the second F site, F is bonded in a single-bond geometry to one S atom. In the third F site, F is bonded in a single-bond geometry to one S atom. In the fourth F site, F is bonded in a single-bond geometry to one S atom. In the fifth F site, F is bonded in a single-bond geometry to one S atom. In the sixth F site, F is bonded in a single-bond geometry to one S atom. In the seventh F site, F is bonded in a single-bond geometry to one S atom.